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CHEMBRIDGE-ZINC01055402

 MMsINC code: MMs00654512
Type: Neutral
Formula: C20H17N3O4S
SMILES:   s1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(cc1Cc1ccccc1)C(=O)N
InChI:   InChI=1/C20H17N3O4S/c21-19(25)17-12-16(10-13-4-2-1-3-5-13)28-20(17)22-18(24)11-14-6-8-15(9-7-14)23(26)27/h1-9,12H,10-11H2,(H2,21,25)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -6.37955  SlogP: 3.52714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677763  Sterimol/B1: 2.56153  Sterimol/B2: 2.80643  Sterimol/B3: 5.21919
  Sterimol/B4: 9.55837  Sterimol/L: 17.7168 
 
 Surface and Volume Properties
  Accessible surface: 651.957  Positive charged surface: 338.021  Negative charged surface: 313.935  Volume: 350.375
  Hydrophobic surface: 443.971  Hydrophilic surface: 207.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.